Self-consistent linearized augmented-plane-wave study of the electronic structure and superconductivity of fcc lanthanum under pressure

Warren E. Pickett, Arthur J Freeman, D. D. Koelling

Research output: Contribution to journalArticle

107 Citations (Scopus)

Abstract

We report the results of a linearized augmented-plane-wave calculation of the electronic structure of fcc La at three lattice constants corresponding to ambient pressure, 50, and 120 kbars. The Kohn-Sham-Gspar approximation for exchange and correlation is used and the potential is allowed a fully non-muffin-tin form. The f bands lie 2-2.5 eV above the Fermi level and are 1 eV wide, resulting in a very small (0.05 electrons) localized f occupation. Under pressure the f bands rise and broaden appreciably, resulting in only a slight increase in f occupation. The rigid-muffin-tin approximation for the electron-phonon interaction overestimates the superconducting transition temperature Tc by 40%, but we find that the drastic increase in Tc under pressure can be attributed primarily to changes in the electronic stiffness. Structural transitions which occur at 25 and 53 kbars may be related to changes in Fermi-surface topology which we find to occur approximately at these pressures.

Original languageEnglish
Pages (from-to)2695-2715
Number of pages21
JournalPhysical Review B
Volume22
Issue number6
DOIs
Publication statusPublished - 1980

Fingerprint

Lanthanum
Superconductivity
lanthanum
Electronic structure
plane waves
superconductivity
electronic structure
Tin
occupation
tin
Electron-phonon interactions
Fermi surface
electron phonon interactions
Fermi level
approximation
Superconducting transition temperature
Lattice constants
Fermi surfaces
stiffness
topology

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Self-consistent linearized augmented-plane-wave study of the electronic structure and superconductivity of fcc lanthanum under pressure. / Pickett, Warren E.; Freeman, Arthur J; Koelling, D. D.

In: Physical Review B, Vol. 22, No. 6, 1980, p. 2695-2715.

Research output: Contribution to journalArticle

@article{d417a62406aa4a909441b1ab552828ca,
title = "Self-consistent linearized augmented-plane-wave study of the electronic structure and superconductivity of fcc lanthanum under pressure",
abstract = "We report the results of a linearized augmented-plane-wave calculation of the electronic structure of fcc La at three lattice constants corresponding to ambient pressure, 50, and 120 kbars. The Kohn-Sham-Gspar approximation for exchange and correlation is used and the potential is allowed a fully non-muffin-tin form. The f bands lie 2-2.5 eV above the Fermi level and are 1 eV wide, resulting in a very small (0.05 electrons) localized f occupation. Under pressure the f bands rise and broaden appreciably, resulting in only a slight increase in f occupation. The rigid-muffin-tin approximation for the electron-phonon interaction overestimates the superconducting transition temperature Tc by 40{\%}, but we find that the drastic increase in Tc under pressure can be attributed primarily to changes in the electronic stiffness. Structural transitions which occur at 25 and 53 kbars may be related to changes in Fermi-surface topology which we find to occur approximately at these pressures.",
author = "Pickett, {Warren E.} and Freeman, {Arthur J} and Koelling, {D. D.}",
year = "1980",
doi = "10.1103/PhysRevB.22.2695",
language = "English",
volume = "22",
pages = "2695--2715",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "6",

}

TY - JOUR

T1 - Self-consistent linearized augmented-plane-wave study of the electronic structure and superconductivity of fcc lanthanum under pressure

AU - Pickett, Warren E.

AU - Freeman, Arthur J

AU - Koelling, D. D.

PY - 1980

Y1 - 1980

N2 - We report the results of a linearized augmented-plane-wave calculation of the electronic structure of fcc La at three lattice constants corresponding to ambient pressure, 50, and 120 kbars. The Kohn-Sham-Gspar approximation for exchange and correlation is used and the potential is allowed a fully non-muffin-tin form. The f bands lie 2-2.5 eV above the Fermi level and are 1 eV wide, resulting in a very small (0.05 electrons) localized f occupation. Under pressure the f bands rise and broaden appreciably, resulting in only a slight increase in f occupation. The rigid-muffin-tin approximation for the electron-phonon interaction overestimates the superconducting transition temperature Tc by 40%, but we find that the drastic increase in Tc under pressure can be attributed primarily to changes in the electronic stiffness. Structural transitions which occur at 25 and 53 kbars may be related to changes in Fermi-surface topology which we find to occur approximately at these pressures.

AB - We report the results of a linearized augmented-plane-wave calculation of the electronic structure of fcc La at three lattice constants corresponding to ambient pressure, 50, and 120 kbars. The Kohn-Sham-Gspar approximation for exchange and correlation is used and the potential is allowed a fully non-muffin-tin form. The f bands lie 2-2.5 eV above the Fermi level and are 1 eV wide, resulting in a very small (0.05 electrons) localized f occupation. Under pressure the f bands rise and broaden appreciably, resulting in only a slight increase in f occupation. The rigid-muffin-tin approximation for the electron-phonon interaction overestimates the superconducting transition temperature Tc by 40%, but we find that the drastic increase in Tc under pressure can be attributed primarily to changes in the electronic stiffness. Structural transitions which occur at 25 and 53 kbars may be related to changes in Fermi-surface topology which we find to occur approximately at these pressures.

UR - http://www.scopus.com/inward/record.url?scp=0001730440&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001730440&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.22.2695

DO - 10.1103/PhysRevB.22.2695

M3 - Article

AN - SCOPUS:0001730440

VL - 22

SP - 2695

EP - 2715

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 6

ER -